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Rapid experimental SAD phasing and hot-spot identification with halogenated fragments

机译：快速实验性SAD定相和卤代片段热点识别

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Through X-ray crystallographic fragment screening, 4-bromopyrazole was discovered to be a `magic bullet' that is capable of binding at many of the ligand `hot spots' found in HIV-1 reverse transcriptase (RT). The binding locations can be in pockets that are `hidden' in the unliganded crystal form, allowing rapid identification of these sites for in silico screening. In addition to hot-spot identification, this ubiquitous yet specific binding provides an avenue for X-ray crystallographic phase determination, which can be a significant bottleneck in the determination of the structures of novel proteins. The anomalous signal from 4-bromopyrazole or 4-iodopyrazole was sufficient to determine the structures of three proteins (HIV-1 RT, influenza A endonuclease and proteinase K) by single-wavelength anomalous dispersion (SAD) from single crystals. Both compounds are inexpensive, readily available, safe and very soluble in DMSO or water, allowing efficient soaking into crystals.
机译：通过X射线晶体学片段筛选，发现4-溴吡唑是“魔术子弹”，能够与HIV-1逆转录酶（RT）中发现的许多配体“热点”结合。结合位置可以位于以未配体晶体形式“隐藏”的口袋中，从而可以快速识别这些位点以进行计算机筛选。除热点识别外，这种普遍存在但特异性的结合为X射线晶体学相测定提供了途径，这可能是确定新型蛋白质结构的重要瓶颈。来自4-溴吡唑或4-碘吡唑的异常信号足以通过单晶的单波长异常分散（SAD）来确定三种蛋白质（HIV-1 RT，A型流感病毒核酸内切酶和蛋白酶K）的结构。两种化合物价格便宜，易于获得，安全并且非常易溶于DMSO或水中，从而可以有效地浸入晶体中。

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